1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 429791
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NCc2n(cnn2)CCC)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C17H21N7O3/c1-3-7-23-11-19-21-14(23)9-18-16(26)20-12-5-4-6-13(8-12)24-15(25)10-22(2)17(24)27/h4-6,8,11H,3,7,9-10H2,1-2H3,(H2,18,20,26)
• InChIKey: YNQZZHGEHMOJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.769168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39546314
• LogD (pH = 7.4): -0.39534798
• Log P: -0.39534467
• 摩尔折射率: 100.3334 cm^3
• 极化性: 36.455032 Å^3
• 极化表面积: 112.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.93
• 极化表面积: 112.46 Å^2
• 可自由旋转的化学键: 6